N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide

C27H18ClN5O2S — CID 59092164

About N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide

N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (PubChem CID 59092164) has the molecular formula C27H18ClN5O2S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
• PubChem CID: 59092164
• Molecular Formula: C27H18ClN5O2S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.09
• IUPAC Name: N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
• SMILES: N#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2csc(-c3ccc(Cl)cc3)n2)ccc1O
• InChI: InChI=1S/C27H18ClN5O2S/c28-21-7-4-17(5-8-21)27-31-22(16-36-27)15-33-11-10-23-19(2-1-3-24(23)33)14-30-32-26(35)18-6-9-25(34)20(12-18)13-29/h1-12,14,16,34H,15H2,(H,32,35)/b30-14+
• InChIKey: OHKPORZNVQHVCU-AMVVHIIESA-N
• XLogP: 5.81
• TPSA: 103.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?

The IUPAC name of N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (CID 59092164) is N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.

What is the SMILES notation for N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?

The canonical SMILES for N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is N#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2csc(-c3ccc(Cl)cc3)n2)ccc1O.

What is the InChIKey of N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?

The InChIKey is OHKPORZNVQHVCU-AMVVHIIESA-N. The full InChI is InChI=1S/C27H18ClN5O2S/c28-21-7-4-17(5-8-21)27-31-22(16-36-27)15-33-11-10-23-19(2-1-3-24(23)33)14-30-32-26(35)18-6-9-25(34)20(12-18)13-29/h1-12,14,16,34H,15H2,(H,32,35)/b30-14+.

What are the key properties of N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?

N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide has a molecular weight of 511.99 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is sourced from PubChem (CID 59092164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).